3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C14H19FN4OS — CID 62882128

IUPAC3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1CC)c1ccc(F)cc1
InChIInChI=1S/C14H19FN4OS/c1-3-11(16)12(9-5-7-10(15)8-6-9)21-14-18-17-13(20)19(14)4-2/h5-8,11-12H,3-4,16H2,1-2H3,(H,17,20)
InChIKeyWVNDWYHDWZVPEV-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.30
Rot. Bonds6

About 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62882128) has the molecular formula C14H19FN4OS and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62882128
Molecular FormulaC14H19FN4OS
Molecular Weight310.40 g/mol
Exact Mass310.13
IUPAC Name3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1CC)c1ccc(F)cc1
InChIInChI=1S/C14H19FN4OS/c1-3-11(16)12(9-5-7-10(15)8-6-9)21-14-18-17-13(20)19(14)4-2/h5-8,11-12H,3-4,16H2,1-2H3,(H,17,20)
InChIKeyWVNDWYHDWZVPEV-UHFFFAOYSA-N
XLogP2.30
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62882128) is 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCC(N)C(Sc1n[nH]c(=O)n1CC)c1ccc(F)cc1.
What is the InChIKey of 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is WVNDWYHDWZVPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4OS/c1-3-11(16)12(9-5-7-10(15)8-6-9)21-14-18-17-13(20)19(14)4-2/h5-8,11-12H,3-4,16H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).